(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C32H22ClFN8O2 — CID 121357622

IUPAC(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(Nc1ccc2ncccc2c1)[C@H]1c2cccc(-c3cncnc3)c2CCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C32H22ClFN8O2/c33-25-7-2-8-28(29(25)34)42-17-27(39-40-42)32(44)41-13-11-23-22(20-15-35-18-36-16-20)5-1-6-24(23)30(41)31(43)38-21-9-10-26-19(14-21)4-3-12-37-26/h1-10,12,14-18,30H,11,13H2,(H,38,43)/t30-/m1/s1
InChIKeyAOJOJDICJYHDFM-SSEXGKCCSA-N
MW605.03 g/mol
LogP5.44
Rot. Bonds5

About (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 121357622) has the molecular formula C32H22ClFN8O2 and a molecular weight of 605.03 g/mol. Its IUPAC name is (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID121357622
Molecular FormulaC32H22ClFN8O2
Molecular Weight605.03 g/mol
Exact Mass604.15
IUPAC Name(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESO=C(Nc1ccc2ncccc2c1)[C@H]1c2cccc(-c3cncnc3)c2CCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C32H22ClFN8O2/c33-25-7-2-8-28(29(25)34)42-17-27(39-40-42)32(44)41-13-11-23-22(20-15-35-18-36-16-20)5-1-6-24(23)30(41)31(43)38-21-9-10-26-19(14-21)4-3-12-37-26/h1-10,12,14-18,30H,11,13H2,(H,38,43)/t30-/m1/s1
InChIKeyAOJOJDICJYHDFM-SSEXGKCCSA-N
XLogP5.44
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.03
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 121357622) is (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is O=C(Nc1ccc2ncccc2c1)[C@H]1c2cccc(-c3cncnc3)c2CCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is AOJOJDICJYHDFM-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H22ClFN8O2/c33-25-7-2-8-28(29(25)34)42-17-27(39-40-42)32(44)41-13-11-23-22(20-15-35-18-36-16-20)5-1-6-24(23)30(41)31(43)38-21-9-10-26-19(14-21)4-3-12-37-26/h1-10,12,14-18,30H,11,13H2,(H,38,43)/t30-/m1/s1.
What are the key properties of (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 605.03 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-pyrimidin-5-yl-N-quinolin-6-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 121357622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).